#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108322.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108322 _cell_angle_alpha 90.000 _cell_angle_beta 96.305 _cell_angle_gamma 90.000 _cell_length_a 13.2920 _cell_length_b 10.7084 _cell_length_c 9.7622 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7087 _cod_data_source_file aw5013PI43sup23.hkl _cod_data_source_block PI43 _shelx_title ' PI43 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.01 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 16056.95 16294.21 366.34 o 3 0 0 10223.29 9639.36 310.28 o 4 0 0 32900.21 34757.91 1102.35 o 5 0 0 12149.12 11783.57 382.87 o 6 0 0 1847.61 1660.29 67.61 o 7 0 0 4219.27 4215.13 150.87 o 8 0 0 5278.03 4903.06 128.81 o 9 0 0 780.58 828.45 33.94 o 10 0 0 242.82 198.96 21.71 o 11 0 0 106.03 182.78 23.84 o 12 0 0 134.01 148.76 20.52 o 13 0 0 48.72 30.96 16.61 o 14 0 0 1374.63 1407.01 49.65 o 15 0 0 884.60 747.77 50.54 o 16 0 0 1034.86 1059.81 64.95 o 17 0 0 623.19 678.09 56.06 o 18 0 0 2410.45 2568.10 280.39 o 2 1 0 2572.68 2392.29 34.35 o 3 1 0 33568.06 34897.68 662.89 o 4 1 0 6716.45 6277.67 106.92 o 5 1 0 1053.46 1073.12 22.83 o 6 1 0 9663.78 9205.32 139.13 o 7 1 0 11950.93 12325.36 185.71 o 8 1 0 13417.81 12915.85 219.25 o 9 1 0 2295.48 2280.13 47.51 o 10 1 0 6715.92 6579.63 119.04 o 11 1 0 6747.68 6883.77 125.53 o 12 1 0 4829.54 4709.49 82.94 o 13 1 0 3560.29 3570.29 77.02 o 14 1 0 2640.74 2717.39 57.61 o 15 1 0 2828.54 3091.17 84.79 o 16 1 0 1304.20 1342.30 49.44 o 17 1 0 207.89 330.23 32.56 o 18 1 0 64.23 47.94 52.00 o 0 2 0 562.97 630.95 11.43 o 1 2 0 14788.14 15203.15 167.10 o 2 2 0 2089.63 2269.50 35.60 o 3 2 0 8687.99 8651.34 119.79 o 4 2 0 10478.64 11371.61 156.95 o 5 2 0 4430.84 4241.09 68.39 o 6 2 0 174.89 166.64 8.21 o 7 2 0 1657.64 1535.86 38.25 o 8 2 0 2125.89 2194.44 40.73 o 9 2 0 805.00 779.07 21.51 o 10 2 0 339.83 303.05 15.09 o 11 2 0 13.16 12.62 10.21 o 12 2 0 335.83 372.36 22.39 o 13 2 0 0.26 9.11 13.51 o 14 2 0 398.99 371.83 30.14 o 15 2 0 836.43 811.32 51.66 o 16 2 0 117.90 101.59 46.76 o 17 2 0 177.37 222.47 35.15 o 18 2 0 135.77 106.50 32.20 o 1 3 0 1878.51 1855.76 22.89 o 2 3 0 417.90 356.29 8.84 o 3 3 0 195.82 195.09 6.03 o 4 3 0 66.41 36.89 3.73 o 5 3 0 3437.24 3277.32 67.63 o 6 3 0 61.50 99.35 6.61 o 7 3 0 157.67 232.78 11.05 o 8 3 0 26.50 7.99 7.25 o 9 3 0 37.75 34.48 8.39 o 10 3 0 2.21 -4.76 8.28 o 11 3 0 87.41 111.36 12.84 o 12 3 0 526.23 574.48 24.76 o 13 3 0 548.47 541.88 33.69 o 14 3 0 36.62 7.51 20.21 o 15 3 0 1.83 23.30 24.69 o 16 3 0 20.14 -10.78 26.72 o 17 3 0 11.84 -6.16 31.81 o 18 3 0 50.21 32.87 73.27 o 0 4 0 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82.43 o 17 5 0 649.51 586.97 48.98 o 0 6 0 20575.68 20830.26 302.92 o 1 6 0 15174.47 16089.71 168.11 o 2 6 0 22314.57 23489.94 272.90 o 3 6 0 6301.81 6299.42 77.71 o 4 6 0 15044.07 15642.09 197.48 o 5 6 0 7799.63 7968.71 106.33 o 6 6 0 4586.99 4626.73 60.90 o 7 6 0 3173.10 3116.85 47.16 o 8 6 0 2145.72 2284.95 37.69 o 9 6 0 1254.69 1202.31 27.86 o 10 6 0 128.84 154.37 12.78 o 11 6 0 74.67 59.59 12.40 o 12 6 0 44.36 29.33 34.87 o 13 6 0 135.02 99.74 35.66 o 14 6 0 549.57 544.93 37.95 o 15 6 0 884.44 835.44 76.65 o 16 6 0 1598.23 1483.99 71.12 o 17 6 0 755.69 720.93 60.45 o 1 7 0 43.73 42.83 4.31 o 2 7 0 793.89 759.39 15.45 o 3 7 0 2352.00 2320.97 31.20 o 4 7 0 3185.53 3178.87 43.59 o 5 7 0 2483.46 2516.50 36.45 o 6 7 0 5173.80 5096.93 71.23 o 7 7 0 4422.34 4445.85 60.40 o 8 7 0 4949.97 4833.55 65.55 o 9 7 0 1877.47 1915.60 35.50 o 10 7 0 3616.00 3646.82 62.89 o 11 7 0 3811.31 4016.96 82.87 o 12 7 0 3475.25 3392.68 75.03 o 13 7 0 2394.40 2512.70 73.14 o 14 7 0 1514.20 1477.66 52.59 o 15 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o 4 10 0 438.78 382.83 15.50 o 5 10 0 660.51 721.12 25.28 o 6 10 0 368.56 310.91 16.75 o 7 10 0 971.54 1009.51 32.75 o 8 10 0 48.96 36.95 13.71 o 9 10 0 11.60 12.66 16.83 o 10 10 0 0.59 14.86 17.67 o 11 10 0 4.69 -7.29 24.67 o 12 10 0 65.78 53.78 22.92 o 13 10 0 464.42 491.46 33.52 o 1 11 0 164.27 166.11 12.36 o 2 11 0 1053.79 994.90 24.26 o 3 11 0 790.60 776.03 34.05 o 4 11 0 3792.67 3888.48 76.08 o 5 11 0 2824.56 2568.55 82.06 o 6 11 0 985.79 1131.85 35.09 o 7 11 0 2124.35 2031.34 72.59 o 8 11 0 2501.95 2663.01 65.01 o 9 11 0 2007.91 1955.35 69.56 o 10 11 0 2825.90 2983.65 118.50 o 11 11 0 1519.96 1435.33 53.95 o 12 11 0 980.02 955.09 50.62 o 0 12 0 5129.16 4966.33 222.16 o 1 12 0 4896.06 4957.99 84.86 o 2 12 0 6639.49 6515.29 104.97 o 3 12 0 3610.44 3449.88 114.27 o 4 12 0 3641.05 3604.33 79.75 o 5 12 0 1513.79 1467.67 45.68 o 6 12 0 2128.52 2266.94 126.45 o 7 12 0 440.30 490.30 42.43 o 8 12 0 287.36 291.89 26.61 o 9 12 0 517.85 509.79 33.92 o 10 12 0 21.23 44.82 25.27 o 11 12 0 149.70 159.82 29.98 o 1 13 0 118.51 105.04 25.67 o 2 13 0 300.00 379.06 35.74 o 3 13 0 290.63 270.51 25.97 o 4 13 0 509.03 493.99 43.64 o 5 13 0 981.39 1011.62 46.65 o 6 13 0 875.16 838.21 80.82 o 7 13 0 1469.98 1361.10 71.83 o 8 13 0 1069.46 1146.09 62.48 o 9 13 0 640.65 710.73 57.32 o 0 14 0 643.55 520.93 62.63 o 1 14 0 420.74 415.46 47.33 o 2 14 0 275.20 318.18 41.23 o 3 14 0 775.32 741.78 62.37 o 4 14 0 801.09 920.75 53.95 o 5 14 0 486.02 455.06 37.66 o 6 14 0 20.71 33.46 31.16 o 7 14 0 436.68 509.54 78.28 o -18 1 1 228.82 197.46 44.07 o -17 1 1 210.42 256.51 29.21 o -16 1 1 59.12 60.98 21.33 o -15 1 1 223.36 243.54 22.82 o -14 1 1 7.34 17.98 19.63 o -13 1 1 94.42 65.09 18.21 o -12 1 1 36.03 42.04 10.42 o -11 1 1 233.24 215.11 14.74 o -10 1 1 246.25 222.89 14.34 o -9 1 1 866.86 767.10 20.65 o -8 1 1 1149.29 1168.98 25.42 o -7 1 1 10941.80 10950.88 288.81 o -6 1 1 2384.62 2427.85 67.49 o -5 1 1 6418.61 6045.70 92.46 o -4 1 1 4378.46 4450.90 68.52 o -3 1 1 17236.46 17412.06 333.86 o 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89.77 36.07 o -17 5 1 2.74 13.29 35.47 o -16 5 1 146.65 52.89 32.24 o -15 5 1 162.93 160.91 28.47 o -14 5 1 6.50 -14.12 21.65 o -13 5 1 1.82 3.52 21.29 o -12 5 1 274.67 299.79 30.07 o -11 5 1 864.44 866.31 33.08 o -10 5 1 49.25 50.95 10.78 o -9 5 1 1842.93 1729.18 38.20 o -8 5 1 8.52 22.25 7.08 o -7 5 1 4370.05 4390.85 69.44 o -6 5 1 1998.30 2181.74 34.23 o -5 5 1 8899.85 8847.42 116.48 o -4 5 1 1023.91 1129.40 19.77 o -3 5 1 3557.58 3230.27 39.99 o -2 5 1 7445.87 8011.51 103.47 o -1 5 1 14236.07 15062.64 156.73 o 0 5 1 558.88 439.75 8.33 o 1 5 1 1087.13 1139.95 16.15 o 2 5 1 10777.53 11428.49 126.89 o 3 5 1 1002.70 1092.76 18.64 o 4 5 1 1380.40 1195.69 20.40 o 5 5 1 209.30 291.34 12.20 o 6 5 1 928.87 791.53 16.70 o 7 5 1 565.81 673.46 17.61 o 8 5 1 369.04 336.81 14.04 o 9 5 1 748.35 736.98 23.19 o 10 5 1 135.37 125.56 14.55 o 11 5 1 37.71 37.17 13.87 o 12 5 1 10.24 8.46 16.00 o 13 5 1 644.41 643.66 33.33 o 14 5 1 299.98 310.65 31.46 o 15 5 1 23.86 32.16 27.66 o 16 5 1 220.91 256.47 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